Program components

The following components will enable you to quickly and conveniently run NMR spectra calculations using the HQS NMR Tool Python library:

• The molecule input to define parameters for NMR calculations.
• Different datatypes to store the input and output of NMR calculations.
• A convenience function for quick and easy spectra calculations.

While these modules are typically all you need, you may also browse through the API-documentation to check out all available features. However, we recommend to first go through the example notebooks to get an idea of how the package is typically used.